2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C24H23F3N4O3S — CID 67282253

IUPAC2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1c(C#N)cccc1-c1nnc(-c2ccc3c(c2)CCNCC3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4OS.C2HF3O2/c1-14(2)27-20-18(13-23)4-3-5-19(20)22-26-25-21(28-22)17-7-6-15-8-10-24-11-9-16(15)12-17;3-2(4,5)1(6)7/h3-7,12,14,24H,8-11H2,1-2H3;(H,6,7)
InChIKeyGDHYXQNVCHKGDO-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.85
Rot. Bonds4

About 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67282253) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID67282253
Molecular FormulaC24H23F3N4O3S
Molecular Weight504.53 g/mol
Exact Mass504.14
IUPAC Name2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1c(C#N)cccc1-c1nnc(-c2ccc3c(c2)CCNCC3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N4OS.C2HF3O2/c1-14(2)27-20-18(13-23)4-3-5-19(20)22-26-25-21(28-22)17-7-6-15-8-10-24-11-9-16(15)12-17;3-2(4,5)1(6)7/h3-7,12,14,24H,8-11H2,1-2H3;(H,6,7)
InChIKeyGDHYXQNVCHKGDO-UHFFFAOYSA-N
XLogP4.85
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 67282253) is 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is CC(C)Oc1c(C#N)cccc1-c1nnc(-c2ccc3c(c2)CCNCC3)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is GDHYXQNVCHKGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS.C2HF3O2/c1-14(2)27-20-18(13-23)4-3-5-19(20)22-26-25-21(28-22)17-7-6-15-8-10-24-11-9-16(15)12-17;3-2(4,5)1(6)7/h3-7,12,14,24H,8-11H2,1-2H3;(H,6,7).
What are the key properties of 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 504.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-3-[5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazol-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67282253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).